BindingDB logo
myBDB logout

PDB code 4DMN

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 integrase

  (160/163 = 98%)
(Human immunodeficiency virus 1)
BDBM50011004
PNG
(CHEMBL3259893)
Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/s2
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase

  (160/163 = 98%)
(Human immunodeficiency virus 1)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein (Capsid Protein)

  (162/163 > 99%)
(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)

  (162/163 > 99%)
(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 910n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
HIV-1 integrase (IN) A128T

  (161/163 = 99%)
(Human immunodeficiency virus 1 (Virus))
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
PDB
MMDB

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 4.61E+3n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
HIV-1 integrase (IN) A128T

  (161/163 = 99%)
(Human immunodeficiency virus 1 (Virus))
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
PDB
MMDB

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.62E+5n/an/an/an/an/an/a



The Ohio State University



Assay Description
A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...


J Biol Chem 288: 15813-20 (2013)


Article DOI: 10.1074/jbc.M112.443390
BindingDB Entry DOI: 10.7270/Q23R0RP6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase

  (160/163 = 98%)
(Human immunodeficiency virus 1)
BDBM50011004
PNG
(CHEMBL3259893)
Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/s2
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 4.70E+3n/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output